(4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C27H33F3N4O3 — CID 99732734

About (4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99732734) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is (4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 99732734
• Molecular Formula: C27H33F3N4O3
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.25
• IUPAC Name: (4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: COc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@H](C(=O)NCCN3CCOCC3)[C@@H]2C1
• InChI: InChI=1S/C27H33F3N4O3/c1-36-25-5-3-2-4-23(25)33-10-11-34-22-7-6-20(27(28,29)30)16-19(22)17-21(24(34)18-33)26(35)31-8-9-32-12-14-37-15-13-32/h2-7,16,21,24H,8-15,17-18H2,1H3,(H,31,35)/t21-,24+/m1/s1
• InChIKey: ACSYESFMPQEQDH-QPPBQGQZSA-N
• XLogP: 3.03
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99732734) is (4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@H](C(=O)NCCN3CCOCC3)[C@@H]2C1.

What is the InChIKey of (4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is ACSYESFMPQEQDH-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-36-25-5-3-2-4-23(25)33-10-11-34-22-7-6-20(27(28,29)30)16-19(22)17-21(24(34)18-33)26(35)31-8-9-32-12-14-37-15-13-32/h2-7,16,21,24H,8-15,17-18H2,1H3,(H,31,35)/t21-,24+/m1/s1.

What are the key properties of (4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 518.58 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99732734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).